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All results from a given calculation for CH3NHNHCH3 (dimethyl hydrazine)

using model chemistry: PBEPBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at PBEPBE/6-31+G**
 hartrees
Energy at 0K-190.249167
Energy at 298.15K-190.259376
Nuclear repulsion energy135.809237
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBEPBE/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3439 3400 0.61      
2 A 3054 3019 1.75      
3 A 3002 2968 3.24      
4 A 2914 2881 149.76      
5 A 1495 1478 1.83      
6 A 1469 1452 0.88      
7 A 1440 1424 0.04      
8 A 1397 1381 0.00      
9 A 1215 1201 8.61      
10 A 1099 1087 0.25      
11 A 1093 1080 2.38      
12 A 912 902 15.22      
13 A 689 682 158.21      
14 A 334 330 10.43      
15 A 290 287 0.55      
16 A 182 180 0.15      
17 B 3456 3417 2.05      
18 B 3053 3019 47.25      
19 B 3004 2969 63.93      
20 B 2900 2867 13.13      
21 B 1472 1455 15.03      
22 B 1432 1416 18.50      
23 B 1407 1391 0.64      
24 B 1381 1366 0.58      
25 B 1130 1118 5.53      
26 B 1094 1081 12.01      
27 B 987 976 0.36      
28 B 717 709 40.18      
29 B 492 486 2.39      
30 B 216 213 1.61      

Unscaled Zero Point Vibrational Energy (zpe) 23382.3 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 23115.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBEPBE/6-31+G**
ABC
0.49324 0.18238 0.15034

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.156 0.695 -0.683
N2 0.156 -0.695 -0.683
C3 0.156 1.458 0.531
C4 -0.156 -1.458 0.531
H5 -1.148 0.782 -0.923
H6 1.148 -0.782 -0.923
H7 -0.135 2.506 0.354
H8 -0.346 1.113 1.461
H9 1.247 1.438 0.702
H10 0.135 -2.506 0.354
H11 0.346 -1.113 1.461
H12 -1.247 -1.438 0.702

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42531.46752.47181.02391.98542.08652.19212.10693.37752.84902.7677
N21.42532.47181.46751.98541.02393.37752.84902.76772.08652.19212.1069
C31.46752.47182.93202.06722.84901.10251.11101.10413.96772.73993.2227
C42.47181.46752.93202.84902.06723.96772.73993.22271.10251.11101.1041
H51.02391.98542.06722.84902.77802.37232.53712.96773.75353.39202.7537
H61.98541.02392.84902.06722.77803.75353.39202.75372.37232.53712.9677
H72.08653.37751.10253.96772.37233.75351.79181.78075.01933.81484.1130
H82.19212.84901.11102.73992.53713.39201.79181.79403.81482.33072.8104
H92.10692.76771.10413.22272.96772.75371.78071.79404.11302.81043.8075
H103.37752.08653.96771.10253.75352.37235.01933.81484.11301.79181.7807
H112.84902.19212.73991.11103.39202.53713.81482.33072.81041.79181.7940
H122.76772.10693.22271.10412.75372.96774.11302.81043.80751.78071.7940

picture of dimethyl hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 117.393 N1 N2 H6 107.173
N1 C3 H7 107.709 N1 C3 H8 115.765
N1 C3 H9 109.217 N2 N1 C3 117.393
N2 N1 H5 107.173 N2 C4 H10 107.709
N2 C4 H11 115.765 N2 C4 H12 109.217
C3 N1 H5 110.888 C4 N2 H6 110.888
H7 C3 H8 108.090 H7 C3 H9 107.607
H8 C3 H9 108.173 H10 C4 H11 108.090
H10 C4 H12 107.607 H11 C4 H12 108.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.316      
2 N -0.316      
3 C -0.463      
4 C -0.463      
5 H 0.301      
6 H 0.301      
7 H 0.168      
8 H 0.146      
9 H 0.164      
10 H 0.168      
11 H 0.146      
12 H 0.164      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.609 1.609
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.529 -1.811 0.000
y -1.811 -26.491 0.000
z 0.000 0.000 -30.753
Traceless
 xyz
x 4.093 -1.811 0.000
y -1.811 1.150 0.000
z 0.000 0.000 -5.243
Polar
3z2-r2-10.486
x2-y21.962
xy-1.811
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.977 -0.134 0.000
y -0.134 7.901 0.000
z 0.000 0.000 6.728


<r2> (average value of r2) Å2
<r2> 93.471
(<r2>)1/2 9.668